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· publication by Schrödinger author
A Mixed Quantum Mechanics/Molecular Mechanics (QM/MM) Method for Large-scale Modeling of Chemistry in Protein Environments
Murphy, R. B.; Philipp, D. M.; Friesner, R. A.
J. Comp. Chem., 2000, 21, 1442-1457View
Small Molecule Drug Discovery
Mixed ab initio QM/MM Modeling Using Frozen Orbitals and Tests with Alanine Dipeptide and Tetrapeptide
Philipp, D. M.; Friesner, R. A.
J. Comp. Chem., 1999, 20, 1468-1494View
Small Molecule Drug Discovery
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
Jorgensen, W.L.; Maxwell, D.S.; Tirado-Rives, J.
J. Am. Chem. Soc., 1996, 118 (45), 11225-11236View
Small Molecule Drug Discovery
The OPLS [optimized potentials for liquid simulations] Potential Functions for Proteins, Energy Minimizations for Crystals of Cyclic Peptides and Crambin
Jorgensen, W.L.; Tirado-Rives, J.
J. Am. Chem. Soc., 1988, 110(6), 1657-1666View